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In this work we discuss the behavior of the microcanonical temperature $\frac{\partial S(E)}{\partial E}$ obtained by means of numerical entropic sampling studies. It is observed that in almost all cases the slope of the logarithm of the…
An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…
An accurate expression for the exchange-correlation free energy f_{xc} of homogeneous electron fluids at finite temperatures is presented on the basis of Singwi-Tosi-Land-Sjolander (STLS) approximation. In addition to the derivation for the…
Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition levels (CTLs) can depend on temperature, requiring accurate…
We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
The temperature dependence of the volume and surface components of the nuclear symmetry energy (NSE) and their ratio is investigated in the framework of the local density approximation (LDA). The results of these quantities for finite…
We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…
In this work we study the properties of dissipatively stabilized steady states of noisy quantum algorithms, exploring the extent to which they can be well approximated as thermal distributions, and proposing methods to extract the effective…
We study the decay of the interatomic force constants (equivalently, the smoothness properties of the dynamical matrix) in perfect crystals both at finite electronic temperature, and for insulators at zero temperature, within the reduced…
We consider topological entanglement entropy (TEE) at finite temperature for CSS codes, which include some ordinary topological-ordered systems such as the toric code and some fracton models such as the Haah's code and the X-cube model. We…
We study closed dense collections of hard spheres that collide inelastically with constant coefficient of normal restitution. We find inhomogeneous states (IS) where the density profile is spatially non-uniform but constant in time. The…
To model the temperature evolution of optically thin astrophysical environments at MHD scales, radiative and collisional cooling rates are typically either pre-tabulated or fit into a functional form and then input into MHD codes as a…
We investigate exotic paired states of spin-imbalanced Fermi gases in anisotropic lattices, tuning the dimension between one and three. We calculate the finite temperature phase diagram of the system using real-space dynamical mean-field…
In this work we study the time evolutions of (Renyi) entanglement entropy of locally excited states in two dimensional conformal field theories (CFTs) at finite temperature. We consider excited states created by acting with local operators…
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…
We study stationary metastable states(SMS's)using a restricted partition function formalism. The formalism ensures that SMS free energy exists all the way to T=0, and remains stable. We introduce the concept of the reality condition,…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We…
The interplay between disorder, quantum fluctuations and dissipation is studied in the random transverse Ising chain coupled to a dissipative Ohmic bath with a real space renormalization group. A typically very large length scale, L*, is…